3-(Aminomethyl)-1-N-Boc-aniline

Introduction

CAS No. :	205318-52-1	MDL No. :	MFCD01317790
Formula :	C12H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXQNEOIMZVWHQW-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	2756481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.36
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.16 mg/ml ; 0.00524 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.405 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0881 mg/ml ; 0.000396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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